A complementary view to the bonding pattern in the N5 + cation: An electron localization function and local temperature analysis

Resultado de la investigación: Article

1 Cita (Scopus)

Resumen

The electron localization function (ELF), a local measure of the Pauli repulsion effect, and the local Kohn-Sham temperature analysis, which is defined within the framework of a local thermodynamics description of density functional theory, have been used to explore the bonding characteristics in the open chain N5+ cation. It is found that both the ELF and local temperature maps depict uniquely the regions of pair localizations, yielding a description of bonding which agrees and complements previous techniques of analysis. Particularly, the three-center four-electron interaction in the NNN terminal atoms of N5+ and the contribution of terminal triple bonds to the bonding nature of the cation have been characterized in detail from the electron fluctuation between ELF basins populations. The features of bonding in terms of the local kinetic energy analysis have been visualized directly from the analysis of local temperature map.

Idioma originalEnglish
Páginas (desde-hasta)63-67
Número de páginas5
PublicaciónJournal of the Chilean Chemical Society
Volumen48
N.º4
EstadoPublished - dic 2003

Huella dactilar

Cations
Electrons
Temperature
Kinetic energy
Density functional theory
Thermodynamics
Atoms

ASJC Scopus subject areas

  • Chemistry(all)

Citar esto

@article{b29d1d316fc34873baa6b9c5761ab0b0,
title = "A complementary view to the bonding pattern in the N5 + cation: An electron localization function and local temperature analysis",
abstract = "The electron localization function (ELF), a local measure of the Pauli repulsion effect, and the local Kohn-Sham temperature analysis, which is defined within the framework of a local thermodynamics description of density functional theory, have been used to explore the bonding characteristics in the open chain N5+ cation. It is found that both the ELF and local temperature maps depict uniquely the regions of pair localizations, yielding a description of bonding which agrees and complements previous techniques of analysis. Particularly, the three-center four-electron interaction in the NNN terminal atoms of N5+ and the contribution of terminal triple bonds to the bonding nature of the cation have been characterized in detail from the electron fluctuation between ELF basins populations. The features of bonding in terms of the local kinetic energy analysis have been visualized directly from the analysis of local temperature map.",
author = "E. Chamorro",
year = "2003",
month = "12",
language = "English",
volume = "48",
pages = "63--67",
journal = "Journal of the Chilean Chemical Society",
issn = "0717-9324",
publisher = "Sociedad Chilena De Quimica",
number = "4",

}

TY - JOUR

T1 - A complementary view to the bonding pattern in the N5 + cation

T2 - An electron localization function and local temperature analysis

AU - Chamorro, E.

PY - 2003/12

Y1 - 2003/12

N2 - The electron localization function (ELF), a local measure of the Pauli repulsion effect, and the local Kohn-Sham temperature analysis, which is defined within the framework of a local thermodynamics description of density functional theory, have been used to explore the bonding characteristics in the open chain N5+ cation. It is found that both the ELF and local temperature maps depict uniquely the regions of pair localizations, yielding a description of bonding which agrees and complements previous techniques of analysis. Particularly, the three-center four-electron interaction in the NNN terminal atoms of N5+ and the contribution of terminal triple bonds to the bonding nature of the cation have been characterized in detail from the electron fluctuation between ELF basins populations. The features of bonding in terms of the local kinetic energy analysis have been visualized directly from the analysis of local temperature map.

AB - The electron localization function (ELF), a local measure of the Pauli repulsion effect, and the local Kohn-Sham temperature analysis, which is defined within the framework of a local thermodynamics description of density functional theory, have been used to explore the bonding characteristics in the open chain N5+ cation. It is found that both the ELF and local temperature maps depict uniquely the regions of pair localizations, yielding a description of bonding which agrees and complements previous techniques of analysis. Particularly, the three-center four-electron interaction in the NNN terminal atoms of N5+ and the contribution of terminal triple bonds to the bonding nature of the cation have been characterized in detail from the electron fluctuation between ELF basins populations. The features of bonding in terms of the local kinetic energy analysis have been visualized directly from the analysis of local temperature map.

UR - http://www.scopus.com/inward/record.url?scp=1842731008&partnerID=8YFLogxK

M3 - Article

AN - SCOPUS:1842731008

VL - 48

SP - 63

EP - 67

JO - Journal of the Chilean Chemical Society

JF - Journal of the Chilean Chemical Society

SN - 0717-9324

IS - 4

ER -